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- ChemComp-4WS: N-{[(1R,2R,3R,7S,7aR)-1,2,7-trihydroxyhexahydro-1H-pyrrolizin-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4WS
NameName: N-{[(1R,2R,3R,7S,7aR)-1,2,7-trihydroxyhexahydro-1H-pyrrolizin-3-yl]methyl}acetamide

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Chemical information

Composition
Formula: C10H18N2O4 / Number of atoms: 34 / Formula weight: 230.261 / Formal charge: 0
Others

5bxt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4WS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BXT
History
Create componentJun 15, 2015
Initial releaseSep 9, 2015
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(C)NCC1N2C(C(C1O)O)C(CC2)O
CACTVS 3.385CC(=O)NC[CH]1[CH](O)[CH](O)[CH]2[CH](O)CCN12
OpenEye OEToolkits 1.9.2CC(=O)NCC1C(C(C2N1CCC2O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)NC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN12
OpenEye OEToolkits 1.9.2CC(=O)NC[C@@H]1[C@H]([C@@H]([C@@H]2N1CC[C@@H]2O)O)O

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InChI

InChI 1.03InChI=1S/C10H18N2O4/c1-5(13)11-4-6-9(15)10(16)8-7(14)2-3-12(6)8/h6-10,14-16H,2-4H2,1H3,(H,11,13)/t6-,7+,8-,9-,10-/m1/s1

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InChIKey

InChI 1.03HSDCYPQIPOCAJF-JDDHQFAOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[(1R,2R,3R,7S,7aR)-1,2,7-trihydroxyhexahydro-1H-pyrrolizin-3-yl]methyl}acetamide
OpenEye OEToolkits 1.9.2N-[[(1R,2R,3R,7S,8R)-1,2,7-tris(oxidanyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl]ethanamide

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PDB entries

Showing all 1 items

PDB-5bxt:
LNBase in complex with LNB-NHAcAUS

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